CID 15955450

Schembl6815189

Structural Information

Molecular Formula
C25H22FN3O2S
SMILES
CC1=C(C=CC(=C1)NC(=S)NCCC2=CC3=CC=CC=C3O2)NC(=O)C4=CC=CC=C4F
InChI
InChI=1S/C25H22FN3O2S/c1-16-14-18(10-11-22(16)29-24(30)20-7-3-4-8-21(20)26)28-25(32)27-13-12-19-15-17-6-2-5-9-23(17)31-19/h2-11,14-15H,12-13H2,1H3,(H,29,30)(H2,27,28,32)
InChIKey
QIGWWLHGSLMPLE-UHFFFAOYSA-N
Compound name
N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]-2-methylphenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

447.14166 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.14894 207.4
[M+Na]+ 470.13088 214.2
[M-H]- 446.13438 217.6
[M+NH4]+ 465.17548 217.4
[M+K]+ 486.10482 207.9
[M+H-H2O]+ 430.13892 197.5
[M+HCOO]- 492.13986 226.1
[M+CH3COO]- 506.15551 216.2
[M+Na-2H]- 468.11633 208.4
[M]+ 447.14111 210.3
[M]- 447.14221 210.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe